2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid

C21H23NO3 — CID 21185550

IUPAC2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(c1ccccc1)c1ccccc1C1CN2CCC1CC2
InChIInChI=1S/C21H23NO3/c23-20(24)21(25,16-6-2-1-3-7-16)19-9-5-4-8-17(19)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,25H,10-14H2,(H,23,24)
InChIKeyQKQIORYWGRDYIA-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.82
Rot. Bonds4

About 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid

2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 21185550) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
PubChem CID21185550
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)C(O)(c1ccccc1)c1ccccc1C1CN2CCC1CC2
InChIInChI=1S/C21H23NO3/c23-20(24)21(25,16-6-2-1-3-7-16)19-9-5-4-8-17(19)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,25H,10-14H2,(H,23,24)
InChIKeyQKQIORYWGRDYIA-UHFFFAOYSA-N
XLogP2.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid?
The IUPAC name of 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid (CID 21185550) is 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid is O=C(O)C(O)(c1ccccc1)c1ccccc1C1CN2CCC1CC2.
What is the InChIKey of 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid?
The InChIKey is QKQIORYWGRDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(24)21(25,16-6-2-1-3-7-16)19-9-5-4-8-17(19)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,25H,10-14H2,(H,23,24).
What are the key properties of 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid?
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 21185550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).